CID 54718213

Chembl193237

Structural Information

Molecular Formula
C18H22O3S
SMILES
CCC1=CC=CC=C1SC2=C(CC3(CCCCC3)OC2=O)O
InChI
InChI=1S/C18H22O3S/c1-2-13-8-4-5-9-15(13)22-16-14(19)12-18(21-17(16)20)10-6-3-7-11-18/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3
InChIKey
ZKTPLMMDRQSDSK-UHFFFAOYSA-N
Compound name
3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.12897 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13625 172.5
[M+Na]+ 341.11819 178.0
[M-H]- 317.12169 179.7
[M+NH4]+ 336.16279 187.6
[M+K]+ 357.09213 174.4
[M+H-H2O]+ 301.12623 165.3
[M+HCOO]- 363.12717 183.4
[M+CH3COO]- 377.14282 182.4
[M+Na-2H]- 339.10364 174.0
[M]+ 318.12842 170.3
[M]- 318.12952 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.